N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

C18H30N2O4S — CID 131687021

IUPACN-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCC1(C(=O)N2CCC3(CC2)CC(NS(C)(=O)=O)CCO3)CC=CCC1
InChIInChI=1S/C18H30N2O4S/c1-17(7-4-3-5-8-17)16(21)20-11-9-18(10-12-20)14-15(6-13-24-18)19-25(2,22)23/h3-4,15,19H,5-14H2,1-2H3
InChIKeyXDQWNEKAVVXFCK-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.82
Rot. Bonds3

About N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (PubChem CID 131687021) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
PubChem CID131687021
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC NameN-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCC1(C(=O)N2CCC3(CC2)CC(NS(C)(=O)=O)CCO3)CC=CCC1
InChIInChI=1S/C18H30N2O4S/c1-17(7-4-3-5-8-17)16(21)20-11-9-18(10-12-20)14-15(6-13-24-18)19-25(2,22)23/h3-4,15,19H,5-14H2,1-2H3
InChIKeyXDQWNEKAVVXFCK-UHFFFAOYSA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[9-(pyridine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 131639126
N-[(5R,9S)-2-(cyclohexene-1-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97423428
N-[(5S,9R)-2-(3-methyl-1,2-oxazole-5-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124912808
N-[(5R,9R)-2-(2-thiophen-2-ylacetyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420129
N-[(5R,9S)-2-propan-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155841480
N-[(5R,9R)-2-acetyl-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide
CID 97420149
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 133139945
N-[(4R)-9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98894396
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127023635
(7-cyclopropylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1-methylcyclohex-3-en-1-yl)methanone
CID 131691121

Frequently Asked Questions

What is the IUPAC name of N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The IUPAC name of N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (CID 131687021) is N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The canonical SMILES for N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is CC1(C(=O)N2CCC3(CC2)CC(NS(C)(=O)=O)CCO3)CC=CCC1.
What is the InChIKey of N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The InChIKey is XDQWNEKAVVXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-17(7-4-3-5-8-17)16(21)20-11-9-18(10-12-20)14-15(6-13-24-18)19-25(2,22)23/h3-4,15,19H,5-14H2,1-2H3.
What are the key properties of N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide has a molecular weight of 370.52 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is sourced from PubChem (CID 131687021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).